# Fileset

[vasp-settings.tar.xz](https://mdr.nims.go.jp/filesets/0886483e-52e4-4576-a9f2-c82071359240/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[First-principles lattice thermal conductivity calculation for Ba5Si(Cl3O2)2 / C2/c (15) / materials id 555087](https://mdr.nims.go.jp/datasets/cd5e1a94-e906-4826-96d6-c1c254743794)

## Fulltext

vasp-settings/PAW_dataset.txtPAW_PBE Ba_sv 06Sep2000PAW_PBE Si 05Jan2001PAW_PBE Cl 06Sep2000PAW_PBE O 08Apr2002vasp-settings/kpoints-mesh-relax2 1 2vasp-settings/INCAR-relaxEDIFF = 1e-08ENCUT = 520.0GGA = PSIALGO = 38ISMEAR = 0LCHARG = .FALSE.LREAL = .FALSE.LWAVE = .FALSE.NELM = 100NELMIN = 5NPAR = 4PREC = AccurateSIGMA = 0.01SYSTEM = mp-555087vasp-settings/kpoints-mesh-nac3 3 2vasp-settings/kpoints-mesh-force1 1 2vasp-settings/INCAR-nacEDIFF = 1e-08ENCUT = 520.0GGA = PSIALGO = 38IBRION = -1ISMEAR = 0KPAR = 8LCHARG = .FALSE.LEPSILON = .TRUE.LREAL = .FALSE.LWAVE = .FALSE.NELM = 100NELMIN = 5PREC = AccurateSIGMA = 0.01vasp-settings/INCAR-forceADDGRID = .TRUE.EDIFF = 1e-08ENCUT = 520.0GGA = PSIALGO = 38IBRION = -1ISMEAR = 0ISYM = 0LCHARG = .FALSE.LREAL = .FALSE.LWAVE = .FALSE.NELM = 200NELMIN = 5NPAR = 16PREC = AccurateSIGMA = 0.01